Compound Detail
CHEMBL4858196
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O=C(NCCCP(=O)(O)O)c1ccc2c(C(F)(F)F)c(O[C@H]3CC[C@@H](C(F)(F)F)CC3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL4858196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVLHGHHMSGQREN-IYBDPMFKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.4
MW (Da)
5.66
ALogP
3
HBA
3
HBD
95.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as sub... | 34267882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34267882 | 10.1021/acsmedchemlett.1c00211 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine